3-[N-(4-methylphenyl)4-methylbenzenesulfonamido]propanoic acid

• ChemBase ID: 231003
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: S(=O)(=O)(N(CCC(=O)O)c1ccc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C17H19NO4S/c1-13-3-7-15(8-4-13)18(12-11-17(19)20)23(21,22)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,20)
• InChIKey: CTLWAQRJLXJDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(4-methylphenyl)4-methylbenzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-[N-(4-methylphenyl)4-methylbenzenesulfonamido]propanoic acid
• Synonyms: 3-[(Toluene-4-sulfonyl)-p-tolyl-amino]-propionic acid

Database IDs

• CAS Number: 101585-37-9
• MDL Number: MFCD00553041
• PubChem SID: 164286913
• PubChem CID: 1548134

CALCULATED PROPERTIES

• Acid pKa: 3.7650833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6905009
• LogD (pH = 7.4): 0.14835583
• Log P: 3.426426
• Molar Refractivity: 88.6533 cm^3
• Polarizability: 34.765305 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.618

Product Information

• Purity: 95%